#------------------------------------------------------------------------------ #$Date: 2011-10-07 16:37:56 +0300 (Fri, 07 Oct 2011) $ #$Revision: 27934 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/82/2018227.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2018227_Fobs loop_ _publ_author_name 'Wu, Dong-Liang' 'Liu, Li' 'Luo, Geng-Geng' _publ_section_title ; catena-Poly[[silver(I)-\m-1,3-bis(4-pyridyl)propane] hemi(naphthalene-1,5-disulfonate) dihydrate]: a three-dimensional metallo-supramolecular sandwich lamellar network ; _journal_coeditor_code SQ3295 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m311 _journal_page_last m314 _journal_volume 67 _journal_year 2011 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 99.546 _cell_angle_gamma 90.000 _cell_length_a 10.6400 _cell_length_b 9.2720 _cell_length_c 19.1942 _exptl_crystal_F_000 984.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file sq3295Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 443.39 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 2 0 0 12716.17 13842.12 430.07 o 4 0 0 5439.14 5949.16 168.90 o 6 0 0 39.93 31.23 6.41 o 8 0 0 6266.69 6552.30 357.24 o 10 0 0 742.45 928.63 100.41 o 12 0 0 995.80 1209.99 109.20 o 2 1 0 1310.18 1425.19 22.41 o 3 1 0 6158.92 6349.62 128.40 o 4 1 0 11967.98 12847.17 309.59 o 5 1 0 2652.05 3074.88 73.83 o 6 1 0 5111.67 5071.52 125.86 o 7 1 0 1062.36 1397.87 277.61 o 8 1 0 905.15 1005.97 86.87 o 9 1 0 1004.91 1293.25 216.18 o 10 1 0 28.38 40.94 13.29 o 11 1 0 1425.96 1756.59 122.37 o 12 1 0 14.95 8.94 10.05 o 0 2 0 1132.71 1159.15 20.11 o 1 2 0 9027.72 8820.77 166.23 o 2 2 0 365.61 406.82 5.36 o 3 2 0 18940.32 19662.92 587.60 o 4 2 0 6801.77 7530.55 218.89 o 5 2 0 9368.24 9261.32 212.73 o 6 2 0 4.48 7.14 3.45 o 7 2 0 1691.24 1617.56 39.10 o 8 2 0 10.64 15.28 6.08 o 9 2 0 1663.04 1731.88 92.55 o 10 2 0 122.45 132.94 17.34 o 11 2 0 0.27 5.05 8.04 o 12 2 0 55.31 59.71 25.40 o 1 3 0 2700.84 2626.95 39.28 o 2 3 0 3627.52 3611.29 61.35 o 3 3 0 3912.56 3738.48 60.69 o 4 3 0 1336.80 1378.52 28.12 o 5 3 0 8.47 16.99 7.06 o 6 3 0 3636.28 3479.82 91.73 o 7 3 0 0.39 5.10 4.10 o 8 3 0 1525.71 1522.60 45.66 o 9 3 0 928.08 955.61 79.32 o 10 3 0 15.71 13.41 9.80 o 11 3 0 1248.87 1402.56 110.87 o 12 3 0 719.36 803.98 64.86 o 0 4 0 3079.49 2507.13 60.51 o 1 4 0 1888.06 1928.63 29.02 o 2 4 0 8264.62 8066.87 165.51 o 3 4 0 252.62 305.87 7.67 o 4 4 0 1066.92 973.87 16.83 o 5 4 0 563.98 555.58 14.53 o 6 4 0 310.05 332.83 11.13 o 7 4 0 424.48 410.81 17.58 o 8 4 0 1796.86 1799.29 60.58 o 9 4 0 411.34 367.87 21.51 o 10 4 0 1539.73 1608.13 108.23 o 11 4 0 541.78 1077.71 693.63 o 12 4 0 86.97 163.00 24.93 o 1 5 0 4493.29 4376.57 72.92 o 2 5 0 2022.77 1960.12 30.89 o 3 5 0 7240.39 7502.90 144.96 o 4 5 0 1123.68 1101.22 19.66 o 5 5 0 396.72 396.98 13.50 o 6 5 0 3760.57 3700.69 80.16 o 7 5 0 496.79 466.58 17.38 o 8 5 0 1800.51 1866.60 52.23 o 9 5 0 965.57 918.04 37.08 o 10 5 0 139.33 124.80 15.26 o 11 5 0 2102.25 2255.52 158.03 o 0 6 0 562.77 549.89 17.36 o 1 6 0 1034.04 1016.21 16.43 o 2 6 0 473.82 460.11 9.58 o 3 6 0 4672.65 4507.48 75.34 o 4 6 0 207.40 198.33 7.00 o 5 6 0 4699.45 4431.44 95.23 o 6 6 0 879.85 868.89 22.15 o 7 6 0 1810.40 1778.84 42.83 o 8 6 0 962.04 907.26 30.35 o 9 6 0 816.28 829.63 30.14 o 10 6 0 222.30 211.35 19.43 o 11 6 0 10.02 7.58 8.39 o 1 7 0 2353.54 2370.97 46.06 o 2 7 0 5081.58 5148.84 90.77 o 3 7 0 806.44 795.56 13.77 o 4 7 0 582.58 568.35 12.39 o 5 7 0 1288.46 1213.43 27.19 o 6 7 0 3114.59 2977.73 67.39 o 7 7 0 31.15 38.00 6.43 o 8 7 0 710.16 722.39 22.38 o 9 7 0 156.22 200.02 30.02 o 10 7 0 75.06 85.46 18.21 o 0 8 0 13670.37 14062.18 526.56 o 1 8 0 237.12 235.01 6.57 o 2 8 0 4183.43 4114.76 70.34 o 3 8 0 260.16 261.24 7.76 o 4 8 0 608.97 612.00 13.38 o 5 8 0 4.13 7.97 2.91 o 6 8 0 121.25 116.92 7.93 o 7 8 0 532.36 521.58 16.23 o 8 8 0 825.01 805.68 31.56 o 9 8 0 106.42 86.96 15.11 o 1 9 0 386.82 396.61 8.41 o 2 9 0 79.49 84.68 4.23 o 3 9 0 1821.48 1736.77 29.67 o 4 9 0 1791.79 1824.80 32.98 o 5 9 0 194.03 187.63 8.43 o 6 9 0 369.60 410.45 15.31 o 7 9 0 124.24 108.36 24.25 o 0 10 0 263.40 258.89 8.78 o 1 10 0 502.25 521.01 24.16 o 2 10 0 134.35 141.57 8.76 o 3 10 0 639.66 612.61 20.09 o 4 10 0 27.59 30.07 4.99 o 5 10 0 1157.46 1210.56 33.26 o 6 10 0 4.93 4.65 6.51 o 1 11 0 734.94 777.43 40.73 o 2 11 0 560.77 583.85 51.18 o 3 11 0 132.39 111.69 42.39 o -13 0 1 162.25 193.11 49.79 o -11 0 1 945.31 1250.51 96.40 o -9 0 1 2445.12 2482.16 157.80 o -7 0 1 125.58 188.42 17.50 o -5 0 1 4286.21 4385.46 175.12 o -3 0 1 6930.74 7249.82 293.12 o 3 0 1 19872.00 20623.54 758.95 o 5 0 1 3621.05 3819.00 119.73 o 7 0 1 660.94 642.48 32.42 o 9 0 1 375.51 486.14 45.11 o 11 0 1 2353.18 2996.75 246.18 o -12 1 1 1968.59 2188.73 268.76 o -11 1 1 149.33 339.67 107.32 o -10 1 1 206.89 288.66 32.49 o -9 1 1 1058.40 1185.86 51.94 o -8 1 1 5117.32 5412.47 192.22 o -7 1 1 5577.60 5911.45 199.25 o -6 1 1 4342.01 4542.24 110.37 o -5 1 1 3626.20 3589.24 82.72 o -4 1 1 323.19 313.53 10.28 o -3 1 1 13895.59 15007.20 410.97 o -2 1 1 141.04 11.70 6.74 o -1 1 1 936.42 1056.00 21.77 o 1 1 1 110.16 124.61 4.96 o 2 1 1 16993.03 18693.55 521.81 o 3 1 1 4329.95 4444.68 82.66 o 4 1 1 10747.88 11713.56 274.37 o 5 1 1 12022.54 13036.66 331.53 o 6 1 1 604.84 625.23 17.26 o 7 1 1 1284.18 1277.18 51.78 o 8 1 1 2577.71 2802.94 109.66 o 9 1 1 2472.37 2672.28 207.80 o 10 1 1 72.92 94.70 29.39 o 11 1 1 63.34 91.59 22.70 o 12 1 1 312.29 374.72 48.57 o -12 2 1 0.43 6.64 8.54 o -11 2 1 9.10 214.65 144.13 o -10 2 1 136.44 150.90 16.20 o -9 2 1 69.81 82.00 13.77 o -8 2 1 370.79 388.66 20.68 o -7 2 1 737.59 750.13 20.11 o -6 2 1 11861.37 11556.14 291.57 o -5 2 1 504.43 551.24 17.56 o -4 2 1 7343.60 7489.27 181.60 o -3 2 1 4166.01 4799.45 88.56 o -2 2 1 27264.60 28299.54 772.40 o -1 2 1 1498.67 1487.07 20.39 o 0 2 1 1205.45 1178.70 20.64 o 1 2 1 334.69 388.28 13.80 o 2 2 1 4172.68 4247.82 84.57 o 3 2 1 135.16 124.60 7.77 o 4 2 1 4987.22 5078.34 172.43 o 5 2 1 472.08 476.80 13.33 o 6 2 1 2985.83 2769.86 72.59 o 7 2 1 769.19 828.40 27.72 o 8 2 1 5610.58 5905.19 267.22 o 9 2 1 96.45 83.17 33.36 o 10 2 1 66.75 56.17 12.95 o 11 2 1 29.47 30.55 15.53 o 12 2 1 274.49 304.57 30.23 o -12 3 1 28.81 26.21 12.56 o -11 3 1 1202.97 1383.96 199.18 o -10 3 1 470.33 548.88 31.44 o -9 3 1 1961.42 2080.73 69.66 o -8 3 1 2543.45 2669.67 168.30 o -7 3 1 1467.00 1514.87 46.43 o -6 3 1 1954.47 2073.91 53.51 o -5 3 1 4598.14 4846.64 101.85 o -4 3 1 661.83 678.25 12.66 o -3 3 1 8404.14 8171.73 170.31 o -2 3 1 72.93 102.21 9.59 o -1 3 1 368.51 387.26 6.29 o 0 3 1 3782.54 3512.36 54.80 o 1 3 1 136.01 121.92 3.79 o 2 3 1 5552.62 5461.35 129.84 o 3 3 1 2627.67 2701.94 49.31 o 4 3 1 44.87 94.87 4.58 o 5 3 1 8527.05 8555.23 233.03 o 6 3 1 1188.35 1221.47 30.73 o 7 3 1 1321.78 1450.61 48.65 o 8 3 1 644.05 673.29 24.41 o 9 3 1 1505.78 1545.12 84.11 o 10 3 1 2212.90 2197.01 124.05 o 11 3 1 173.45 317.04 128.65 o 12 3 1 90.62 111.55 23.13 o -12 4 1 48.48 57.53 20.42 o -11 4 1 2238.66 2493.89 142.66 o -10 4 1 599.25 789.99 202.87 o -9 4 1 2996.66 3011.47 94.64 o -8 4 1 9.20 11.93 4.92 o -7 4 1 320.48 329.79 13.90 o -6 4 1 62.09 62.26 5.58 o -5 4 1 63.56 47.74 4.99 o -4 4 1 68.44 72.84 4.21 o -3 4 1 8496.42 8863.93 190.65 o -2 4 1 15.87 29.20 3.30 o -1 4 1 4763.87 4455.98 70.04 o 0 4 1 1820.84 1924.85 31.29 o 1 4 1 23570.61 23729.83 523.41 o 2 4 1 4717.35 4897.78 86.82 o 3 4 1 8985.67 8615.59 168.38 o 4 4 1 9.30 40.60 10.65 o 5 4 1 1372.67 1448.86 30.19 o 6 4 1 186.45 206.42 9.07 o 7 4 1 45.87 52.53 8.90 o 8 4 1 56.09 53.51 7.21 o 9 4 1 140.96 155.20 14.21 o 10 4 1 621.36 647.41 53.30 o 11 4 1 3588.23 3914.11 315.87 o 12 4 1 538.63 540.73 77.93 o -11 5 1 93.21 113.51 24.09 o -10 5 1 16.41 42.76 15.76 o -9 5 1 280.59 324.73 34.50 o -8 5 1 2375.71 2361.26 62.92 o -7 5 1 677.28 691.52 22.42 o -6 5 1 1624.93 1512.80 32.59 o -5 5 1 4193.67 4111.83 137.02 o -4 5 1 1715.63 1657.38 29.04 o -3 5 1 5379.08 5271.50 107.20 o -2 5 1 1359.37 1303.49 19.29 o -1 5 1 3827.10 3895.36 64.87 o 0 5 1 9232.16 9017.32 193.80 o 1 5 1 75.30 98.47 5.59 o 2 5 1 4771.41 4489.29 76.96 o 3 5 1 228.37 218.87 5.82 o 4 5 1 544.59 545.61 12.29 o 5 5 1 4634.23 4544.14 99.93 o 6 5 1 1892.61 1805.90 41.27 o 7 5 1 3466.48 3483.57 82.71 o 8 5 1 1707.59 1680.32 71.13 o 9 5 1 80.35 150.80 22.14 o 10 5 1 1058.29 1069.27 123.15 o 11 5 1 57.61 273.84 136.37 o -11 6 1 290.86 353.42 39.84 o -10 6 1 2.01 16.05 12.73 o -9 6 1 1.96 3.38 6.29 o -8 6 1 125.71 117.35 10.49 o -7 6 1 525.19 531.93 24.35 o -6 6 1 5985.11 5647.20 131.59 o -5 6 1 347.95 333.40 11.57 o -4 6 1 7071.31 7061.65 143.20 o -3 6 1 76.14 74.79 4.34 o -2 6 1 5539.70 5573.23 101.63 o -1 6 1 516.44 501.17 9.71 o 0 6 1 90.52 82.34 3.83 o 1 6 1 2581.24 2711.19 41.29 o 2 6 1 979.84 974.45 15.18 o 3 6 1 2089.94 2024.60 36.86 o 4 6 1 2222.11 2104.63 39.87 o 5 6 1 499.54 461.86 13.90 o 6 6 1 4090.77 3861.54 87.41 o 7 6 1 8.77 14.60 5.01 o 8 6 1 973.37 976.34 29.15 o 9 6 1 0.07 -0.19 4.51 o 10 6 1 27.26 36.95 9.62 o -10 7 1 1244.04 1189.32 56.84 o -9 7 1 518.25 529.60 28.71 o -8 7 1 507.87 513.02 23.43 o -7 7 1 1009.64 937.96 28.15 o -6 7 1 38.89 35.55 4.70 o -5 7 1 116.65 128.73 7.94 o -4 7 1 203.87 206.53 7.20 o -3 7 1 2946.95 2949.45 49.08 o -2 7 1 3785.11 3845.96 72.29 o -1 7 1 30.50 37.71 2.29 o 0 7 1 6008.00 5817.83 106.57 o 1 7 1 78.13 81.71 3.37 o 2 7 1 7932.67 7764.10 143.47 o 3 7 1 730.21 701.50 14.05 o 4 7 1 2438.06 2416.06 45.82 o 5 7 1 3400.71 3226.99 73.94 o 6 7 1 5.30 12.70 4.62 o 7 7 1 25.09 32.89 7.75 o 8 7 1 1.74 2.79 4.57 o 9 7 1 818.75 770.14 28.21 o 10 7 1 113.71 123.14 13.65 o -9 8 1 417.03 436.85 26.19 o -8 8 1 114.23 128.97 11.29 o -7 8 1 125.32 144.07 9.87 o -6 8 1 857.98 808.65 28.72 o -5 8 1 242.42 272.41 9.14 o -4 8 1 177.17 189.27 7.70 o -3 8 1 76.28 82.82 3.96 o -2 8 1 9.29 23.86 4.70 o -1 8 1 4261.68 4223.76 113.33 o 0 8 1 266.57 275.13 7.35 o 1 8 1 1305.03 1319.23 29.45 o 2 8 1 373.95 357.42 9.67 o 3 8 1 3049.36 2892.47 65.76 o 4 8 1 492.32 496.44 13.99 o 5 8 1 181.28 166.76 13.14 o 6 8 1 205.92 196.09 10.47 o 7 8 1 7.59 13.25 5.92 o 8 8 1 25.66 32.50 8.57 o 9 8 1 64.61 83.04 11.27 o -8 9 1 1232.02 1293.96 61.64 o -7 9 1 843.84 842.97 38.95 o -6 9 1 386.03 386.56 19.34 o -5 9 1 2039.56 1977.20 64.68 o -4 9 1 65.90 87.93 8.20 o -3 9 1 116.23 120.20 7.45 o -2 9 1 30.81 36.22 6.00 o -1 9 1 452.81 458.21 19.56 o 0 9 1 2476.99 2577.39 71.91 o 1 9 1 45.43 47.70 3.83 o 2 9 1 745.53 719.13 18.68 o 3 9 1 84.13 87.59 4.46 o 4 9 1 170.55 170.31 7.60 o 5 9 1 40.30 41.29 5.47 o 6 9 1 38.66 34.19 4.41 o 7 9 1 1687.97 1706.40 46.76 o -6 10 1 411.96 425.40 24.43 o -5 10 1 99.83 105.69 9.40 o -4 10 1 1835.66 1813.99 45.37 o -3 10 1 0.08 7.31 3.31 o -2 10 1 1181.93 1200.17 30.61 o -1 10 1 236.30 244.58 10.98 o 0 10 1 1421.47 1406.29 29.32 o 1 10 1 86.08 82.69 6.80 o 2 10 1 990.64 949.03 22.42 o 3 10 1 432.51 430.20 13.36 o 4 10 1 1223.83 1243.54 33.89 o 5 10 1 47.01 49.88 7.61 o 6 10 1 826.40 811.32 45.98 o -3 11 1 360.70 410.61 45.10 o -2 11 1 1108.84 1095.57 76.86 o -1 11 1 30.93 34.09 18.00 o 0 11 1 1.15 20.39 16.15 o 1 11 1 5.16 5.46 8.41 o 2 11 1 89.33 85.44 22.20 o 3 11 1 209.07 214.66 32.97 o -12 0 2 1490.63 1998.20 149.81 o -10 0 2 999.44 1101.23 76.20 o -8 0 2 3704.26 3431.58 155.83 o -6 0 2 5297.08 5170.24 219.92 o -4 0 2 1051.66 988.33 34.52 o 2 0 2 196595.91 155077.73 8808.24 o 4 0 2 8157.06 9221.51 294.95 o 6 0 2 954.32 1041.62 36.04 o 8 0 2 430.34 458.09 64.32 o 10 0 2 1467.71 1774.81 117.47 o 12 0 2 154.24 240.88 48.44 o -13 1 2 233.90 247.60 36.41 o -12 1 2 768.48 899.37 126.91 o -11 1 2 315.21 404.95 57.81 o -10 1 2 110.16 135.77 18.20 o -9 1 2 2702.67 2801.26 134.19 o -7 1 2 1703.20 1653.52 51.91 o -6 1 2 5113.99 5150.67 155.49 o -5 1 2 2369.54 2617.72 69.36 o -4 1 2 3813.84 3964.70 85.78 o -3 1 2 15.87 14.36 2.74 o -2 1 2 3263.08 3310.91 86.98 o -1 1 2 5281.59 5644.77 131.96 o 0 1 2 6660.88 6803.67 146.22 o 1 1 2 101.11 128.85 3.44 o 2 1 2 9700.91 10138.61 253.12 o 3 1 2 4000.06 3816.14 67.25 o 4 1 2 434.16 511.95 27.80 o 5 1 2 3776.72 4285.70 93.50 o 6 1 2 6692.12 7106.83 184.99 o 7 1 2 88.88 102.89 9.45 o 8 1 2 2978.92 3172.22 179.55 o 9 1 2 766.54 885.06 61.15 o 10 1 2 43.90 45.55 12.35 o 11 1 2 387.88 430.08 63.44 o 12 1 2 12.24 24.28 16.76 o -12 2 2 67.70 54.54 18.12 o -11 2 2 1598.14 1647.15 110.79 o -10 2 2 50.42 57.41 12.51 o -9 2 2 371.01 404.47 24.14 o -8 2 2 696.01 660.11 25.91 o -7 2 2 3101.92 3121.57 83.21 o -6 2 2 1438.80 1460.34 42.44 o -5 2 2 7171.09 7355.47 194.35 o -4 2 2 690.75 861.06 21.42 o -3 2 2 67449.74 67724.10 2836.01 o -2 2 2 45811.17 47534.49 1740.74 o -1 2 2 23967.18 24524.47 619.94 o 0 2 2 32.38 50.46 1.96 o 1 2 2 263.97 288.41 6.06 o 2 2 2 1013.78 1150.57 19.17 o 3 2 2 48.01 57.03 4.90 o 4 2 2 99.13 157.41 6.13 o 5 2 2 9945.28 10111.83 243.62 o 6 2 2 349.48 410.25 13.68 o 7 2 2 4135.44 4183.45 137.65 o 8 2 2 178.63 213.25 17.85 o 9 2 2 2659.11 2880.24 201.65 o 10 2 2 32.27 27.96 10.08 o 11 2 2 689.77 860.99 76.91 o 12 2 2 42.13 43.13 18.86 o -12 3 2 116.62 140.48 19.67 o -11 3 2 1380.53 1608.08 150.49 o -10 3 2 14.00 33.59 11.40 o -9 3 2 2089.24 2488.58 387.92 o -8 3 2 0.55 3.55 5.17 o -7 3 2 906.32 897.11 29.62 o -6 3 2 5065.79 5170.57 138.64 o -5 3 2 248.49 257.33 9.56 o -4 3 2 7398.42 7288.47 153.59 o -3 3 2 2398.62 2687.42 45.85 o -2 3 2 2074.51 2072.70 44.25 o -1 3 2 2281.10 2081.60 32.49 o 0 3 2 3354.58 3165.36 57.38 o 1 3 2 6540.63 6466.63 112.57 o 2 3 2 1436.27 1628.54 29.90 o 3 3 2 12623.31 12264.16 640.29 o 4 3 2 9604.68 10343.69 279.93 o 5 3 2 4280.11 4599.18 362.30 o 6 3 2 1799.51 1801.99 42.19 o 7 3 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